NP-MRD: Showing NP-Card for (8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0255539)

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Record Information

Version

1.0

Created at

2022-09-07 20:04:44 UTC

Updated at

2022-09-07 20:04:44 UTC

NP-MRD ID

NP0255539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

Description

(8R)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. (8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol is found in Albizia gummifera and Albizia schimperiana. It was first documented in 2002 (PMID: 35412727). Based on a literature review a significant number of articles have been published on (8R)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (PMID: 36099392) (PMID: 31661213) (PMID: 31593386) (PMID: 29589881).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222042D          

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M  END


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    1.0923   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -7.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -7.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -7.8390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0969   -7.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -6.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -6.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729   -7.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -8.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678   -9.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -9.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427  -10.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268  -10.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382  -11.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859  -11.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223  -11.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110  -10.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632  -10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474  -10.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -9.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -9.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -8.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC[C@@H]1CC(O)=NCCCN(C)CCCCN(C)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-23-20-27-34(3)25-18-17-24-33(2)26-19-22-31-29/h29,31H,4-28H2,1-3H3,(H,32,35)/t29-/m1/s1

> <INCHI_KEY>
CPTVXANOOLZOCG-GDLZYMKVSA-N

> <FORMULA>
C30H62N4O

> <MOLECULAR_WEIGHT>
494.853

> <EXACT_MASS>
494.492362632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66163799339611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

> <JCHEM_LOGP>
4.276717389405052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9102250606071367

> <JCHEM_PKA_STRONGEST_BASIC>
10.365411080529022

> <JCHEM_POLAR_SURFACE_AREA>
51.10000000000001

> <JCHEM_REFRACTIVITY>
154.78379999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.631 -13.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.298 -14.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.964 -13.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.630 -14.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.297 -13.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.963 -14.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.629 -13.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.296 -14.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.962 -13.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.628 -14.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.705 -13.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.039 -14.633   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.373 -13.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.706 -14.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.040 -13.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.374 -14.633   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.648 -13.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.174 -12.909   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.902 -11.553   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       9.843 -14.296   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.373 -15.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.581 -16.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.007 -17.110   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      13.214 -18.636   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      14.640 -19.219   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.997 -19.579   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.205 -21.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.987 -22.048   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.562 -21.465   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.354 -19.939   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.571 -18.996   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.928 -19.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.721 -17.830   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.295 -17.247   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.087 -15.721   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   16                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₆₂N₄O

Average Mass

494.8530 Da

Monoisotopic Mass

494.49236 Da

IUPAC Name

(8R)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

Traditional Name

(8R)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC[C@@H]1CC(O)=NCCCN(C)CCCCN(C)CCCN1

InChI Identifier

InChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-23-20-27-34(3)25-18-17-24-33(2)26-19-22-31-29/h29,31H,4-28H2,1-3H3,(H,32,35)/t29-/m1/s1

InChI Key

CPTVXANOOLZOCG-GDLZYMKVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Albizia gummifera	LOTUS Database	35616633
Albizia schimperiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Cyclic carboximidic acids

Alternative Parents

Substituents

Cyclic carboximidic acid
Tertiary amine
Tertiary aliphatic amine
Secondary aliphatic amine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.28	ChemAxon
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	51.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	154.78 m³·mol⁻¹	ChemAxon
Polarizability	65.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163036416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freebody J: "The Root of All Evil is Inactivity": The Response of French Psychiatrists to New Approaches to Patient Work and Occupation, 1918-1939. 2021. [PubMed:36099392 ]
Authors unspecified: Childhood Pulmonary Inflammatory Myofibroblastic Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:35412727 ]
Authors unspecified: Childhood Adrenocortical Carcinoma Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31661213 ]
Authors unspecified: Childhood Breast Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593386 ]
Authors unspecified: Cognitive Impairment in Adults with Non-Central Nervous System Cancers (PDQ(R)): Patient Version. 2002. [PubMed:29589881 ]
LOTUS database [Link]

Showing NP-Card for (8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0255539)

MOL for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D MOL for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D SDF for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D-SDF for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

PDB for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D PDB for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

SMILES for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

INCHI for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

Structure for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D Structure for NP0255539 ((8r)-1,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)